Version2.3 2021-03-31T09:00:01Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 17-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(c(c1)[C@@H]2[C@@H](C(=O)NC(=C2C#N)SCC(=O)Nc3nc4ccccc4s3)C#N)Cl C12274881 RHF 6-31G(d) (6D,7F) c1ccc(c(c1)[C@@H]2[C@@H](C(=O)NC(=C2C#N)SCC(=O)Nc3nc4ccccc4s3)C#N)Cl C01[X(C22H14Cl1N5O2S2)] 132 C1 520 N#C[C@@H]1C(=O)NC(=C([C@@H]1c1ccccc1Cl)C#N)SCC(=O)Nc1nc2c(s1)cccc2 N#C[C@@H]1C(=O)NC(=C([C@@H]1c1ccccc1Cl)C#N)SCC(=O)Nc1nc2c(s1)cccc2 Clc1ccccc1[C@@H]2[C@H](C#N)C(=O)NC(=C2C#N)SCC(=O)Nc3sc4ccccc4n3 InChIKey=SHBKOXNXGIGMNI-ORAYPTAESA-N InChI=1S/C22H14ClN5O2S2/c23-15-6-2-1-5-12(15)19-13(9-24)20(30)28-21(14(19)10-25)31-11-18(29)27-22-26-16-7-3-4-8-17(16)32-22/h1-8,13,19H,11H2,(H,28,30)(H,26,27,29)/t13-,19+/m0/s1 InChI=1/C22H14ClN5O2S2/c23-15-6-2-1-5-12(15)19-13(9-24)20(30)28-21(14(19)10-25)31-11-18(29)27-22-26-16-7-3-4-8-17(16)32-22/h1-8,13,19H,11H2,(H,28,30)(H,26,27,29)/t13-,19+/m0/s1/f/h27-28H c1ccc(c(c1)[C@@H]2[C@@H](C(=O)NC(=C2C#N)SCC(=O)Nc3nc4ccccc4s3)C#N)Cl C01[X(C22H14Cl1N5O2S2)] 132 C01 520 N#C[C@@H]1C(=O)NC(=C([C@@H]1c1ccccc1Cl)C#N)SCC(=O)Nc1nc2c(s1)cccc2 N#C[C@@H]1C(=O)NC(=C([C@@H]1[C]1[CH][CH][CH][CH][C]1Cl)C#N)SCC(=O)NC1=N[C]2[C]([CH][CH][CH][CH]2)S1 Cl[C]1[CH][CH][CH][CH][C]1[C@@H]2[C@H](C#N)C(=O)NC(=C2C#N)SCC(=O)NC3=N[C]4[CH][CH][CH][CH][C]4S3 InChIKey=SHBKOXNXGIGMNI-ORAYPTAESA-N InChI=1S/C22H14ClN5O2S2/c23-15-6-2-1-5-12(15)19-13(9-24)20(30)28-21(14(19)10-25)31-11-18(29)27-22-26-16-7-3-4-8-17(16)32-22/h1-8,13,19H,11H2,(H,28,30)(H,26,27,29)/t13-,19+/m0/s1 InChI=1/C22H14ClN5O2S2/c23-15-6-2-1-5-12(15)19-13(9-24)20(30)28-21(14(19)10-25)31-11-18(29)27-22-26-16-7-3-4-8-17(16)32-22/h1-8,13,19H,11H2,(H,28,30)(H,26,27,29)/t13-,19+/m0/s1/f/h27-28H 3319.3641549554 -2517.741932 1-A 27871.2211 123 397 520 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|2.178337|1.926531|1.896568|2.093899|2.432816|2.490446|2.751646|0.071136|2.682155|0.076663|2.972051|4.766660|5.102943|4.219572|3.468021|3.434251|4.391508|47.463340|7.983231|15.983949|73.516695| |1.932632|1.744931|1.755325|1.960609|2.243574|2.215306|2.618667|0.069598|2.663286|0.079763|2.882751|4.666982|4.709224|3.714000|3.160402|3.080876|3.942779|33.999911|7.899907|13.981337|15.034582|53.358707| |1.711546|1.559459|1.563210|1.721018|1.935631|1.923537|2.202711|0.059004|2.232303|0.066086|2.397537|3.966534|3.797895|2.947137|2.584624|2.559391|3.349558|26.128103|5.072385|7.743450|11.845421|18.707457|36.858105| |1.569318|1.444028|1.455668|1.599294|1.777907|1.752414|2.019287|0.054696|2.068379|0.061730|2.193565|3.668901|3.377733|2.578606|2.310522|2.285570|3.007797|21.616813|4.071430|5.324869|8.233115|11.322586|15.022787|53.358707| |1.431267|1.323622|1.328904|1.444392|1.590038|1.577524|1.773846|0.048120|1.805335|0.053231|1.909523|3.226982|2.905727|2.209949|2.005286|1.999414|2.659777|18.386604|3.226879|4.102710|6.894282|7.421491|8.723397|18.694808|36.858105| |1.305800|1.217097|1.225418|1.326359|1.445709|1.429117|1.603212|0.043786|1.638724|0.048352|1.718032|2.927745|2.565250|1.933785|1.780385|1.775187|2.371278|15.603863|2.668232|3.194609|5.379432|5.473719|5.423209|10.518831|13.690332|36.858105| |1.215005|1.135998|1.139834|1.224216|1.326492|1.317987|1.453327|0.039680|1.477513|0.043207|1.547564|2.650736|2.298687|1.731431|1.604282|1.606393|2.157813|13.929530|2.298999|2.719710|4.729124|4.412503|4.183085|7.026684|7.995165|13.822611|36.858105| |1.219889|1.137758|1.135384|1.213811|1.316523|1.317929|1.431389|0.038903|1.443997|0.041871|1.519469|2.601289|2.271867|1.718914|1.588617|1.597235|2.151672|14.033665|2.266887|2.723402|4.897056|4.280888|4.077501|6.251962|6.889069|7.888179|13.636861|36.858105| |1.318504|1.221813|1.214711|1.300563|1.420597|1.429444|1.546349|0.041782|1.551569|0.044844|1.644239|2.799806|2.493197|1.900102|1.738903|1.751324|2.355893|15.912338|2.572255|3.209302|5.929715|5.015178|5.004303|7.120767|7.855956|6.775216|7.891959|13.806143|36.858105| |1.438332|1.325625|1.321136|1.426591|1.571977|1.576358|1.733328|0.046726|1.744238|0.050766|1.856343|3.137194|2.849983|2.182292|1.973490|1.980349|2.646358|18.607898|3.136664|4.109726|7.435339|6.834973|7.865618|11.067823|13.697736|7.908176|6.933365|8.026401|13.725808|36.858105| |1.640394|1.493494|1.480381|1.605813|1.795018|1.814636|1.988283|0.052978|1.981052|0.057317|2.135595|3.563829|3.377550|2.631201|2.326190|2.335430|3.099058|23.831165|4.049552|5.967301|11.783263|9.367155|10.872193|9.998390|7.395293|4.870079|4.249723|4.688435|6.713118|10.870591|388.023441| |4.050449|3.777179|4.206105|5.439214|6.395123|5.108529|7.545962|0.188417|12.965689|0.256169|7.722235|12.234889|7.030649|4.502687|4.984987|3.816687|4.345041|22.599725|2.992215|2.421332|3.963756|3.040648|1.924040|2.465558|1.604711|1.477307|1.342919|1.310408|1.394878|1.549355|12.283952|36.858105| |3.708890|3.623901|4.074197|4.948070|5.184063|4.329235|5.426324|0.145067|7.321690|0.171462|5.485995|9.673528|5.447598|3.559115|3.889110|3.174545|3.745421|19.032188|2.545940|2.121310|3.503485|2.699252|1.736057|2.245304|1.475698|1.370680|1.253134|1.221924|1.292890|1.424856|11.168769|16.811827|53.358707| |4.228499|4.794379|7.121821|10.907030|6.936141|4.745743|6.087799|0.208214|4.734029|0.118756|3.553918|5.533984|4.363269|3.427945|4.382043|4.241317|5.345545|19.108896|2.420699|2.047504|3.454570|2.563880|1.661257|2.128135|1.411498|1.306474|1.203709|1.184942|1.260014|1.380836|10.905158|5.020447|6.531081|448.794386| |17.732634|8.902615|5.654428|4.968216|5.617748|8.943750|4.082876|0.096518|3.612652|0.083796|3.755559|6.339522|5.002553|3.639162|3.805851|3.371764|4.086875|21.805152|2.448641|2.144687|3.836190|2.565959|1.682090|2.094128|1.411326|1.286859|1.202428|1.212983|1.313759|1.427520|11.598478|3.476737|4.384868|27.409646|0.500000| |8.899690|17.730011|8.949171|5.657373|4.914890|5.654931|3.526352|0.090631|3.075409|0.073487|2.914721|4.932961|3.745807|2.791587|3.094139|2.913812|3.697739|16.899199|2.005043|1.776275|3.144287|2.179880|1.446012|1.828909|1.240592|1.145399|1.074632|1.078743|1.155800|1.246213|9.928279|3.177452|4.251381|31.839631|0.213835|0.500000| |5.652922|8.910358|17.756749|8.953925|5.626795|4.978068|4.068339|0.113528|3.410720|0.082766|2.942831|4.841690|3.688359|2.812012|3.311413|3.198238|4.113874|16.543042|2.026503|1.770764|3.074117|2.201205|1.452396|1.853082|1.249161|1.158525|1.081042|1.075733|1.145796|1.240353|9.800036|3.658540|5.001926|55.201591|0.124086|0.214996|0.500000| |8.997344|5.675417|4.976531|5.674498|8.913157|17.735618|6.992864|0.141570|5.877263|0.126616|6.554251|9.665364|9.232734|6.698564|6.819455|5.054899|5.500635|33.497645|3.495410|2.857873|4.986696|3.317124|2.095275|2.570293|1.691446|1.520014|1.397669|1.401056|1.529374|1.696212|14.063842|4.818970|5.441077|31.333649|0.217702|0.124606|0.107977|0.500000| |3.606670|2.936518|2.830278|3.250403|4.248289|4.610165|4.996702|0.111591|5.726616|0.145619|9.453223|13.912916|25.977368|9.237570|5.890790|4.264111|4.684094|49.438297|5.798616|4.319932|7.082701|4.853830|2.895403|3.473021|2.203269|1.934462|1.736856|1.725464|1.904078|2.178415|18.529221|4.261629|4.732780|22.239273|0.097626|0.071525|0.068116|0.165170|0.500000| |2.531695|2.216079|2.227114|2.564162|3.101685|3.058848|3.850941|0.096993|4.136354|0.125339|4.858850|7.407320|9.012909|6.727097|4.875453|4.153701|4.826270|55.874108|17.586658|8.914413|11.070958|9.612105|4.731428|5.396946|3.135841|2.632192|2.259675|2.204576|2.468623|2.990827|26.428436|3.198369|3.686202|19.186233|0.067691|0.055173|0.055619|0.097214|0.189280|0.500000| |2.476236|2.214190|2.274346|2.654302|3.155369|2.988720|4.012111|0.106298|3.937300|0.122251|4.083246|6.054805|7.082414|6.483523|5.394028|5.180191|6.188763|56.150215|17.591746|8.890678|10.936880|9.740542|4.761510|5.445876|3.152453|2.646973|2.268145|2.208794|2.470491|2.996163|26.399638|3.044576|3.523567|20.471030|0.065080|0.054980|0.057200|0.091628|0.133962|0.301206|0.500000| |1.917008|1.741060|1.767696|1.989927|2.271147|2.208388|2.695335|0.072363|2.792864|0.085617|2.985238|4.826025|4.778009|3.711082|3.200459|3.082821|3.919352|31.510682|7.547089|9.281349|10.816369|25.993553|9.533490|10.801138|5.060312|3.946431|3.128385|2.939360|3.308179|4.357379|37.325947|2.341616|2.825232|15.545309|0.051544|0.044270|0.045330|0.066971|0.098605|0.204887|0.211119|0.500000| |1.289717|1.206138|1.220085|1.324347|1.439709|1.413900|1.604281|0.044032|1.651613|0.049086|1.721057|2.937697|2.545217|1.908571|1.766764|1.754878|2.339298|15.106102|2.605100|3.023431|4.975433|5.201833|4.823327|9.506607|8.910650|17.736352|8.877552|5.608220|4.902564|5.636049|28.773302|1.494933|1.891976|10.545690|0.035175|0.031498|0.032097|0.041621|0.052996|0.072266|0.072792|0.108977|0.500000| 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